Theoretical study on the exchange interaction between metal ion and organic radical through pyridine, bipyridine and terpyridine ligands

Jingping Zhang, Madoka Suehiro, Akira Sakane, Satoru Karasawa, Takeyuki Akita, Noboru Koga

研究成果: ジャーナルへの寄稿Conference article

1 引用 (Scopus)

抄録

Ab initio total energy calculations with the DFT framework based on the geometries obtained by X-ray data were carried out for five complexes composed by copper(II) ion and organic radicals (eg. aminoxyl and carbene) through pyridine, bipyridine and terpyridine rings. It was found that the copper(II) complex having radical substituted at 4-position of aromatic ligand favors ferromagnetic coupling between organic radical and paramagnetic copper(II) ion.

元の言語英語
ページ(範囲)431-436
ページ数6
ジャーナルMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
376
DOI
出版物ステータス出版済み - 12 1 2002
イベントProceedings of the Interdisciplinary Symposium on Multifunctionality of Inorganic , Organic, and Their Hybrid Solids - Honolulu, HI, 米国
継続期間: 12 15 200012 18 2000

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Exchange interactions
Pyridine
Metal ions
Copper
metal ions
pyridines
Ligands
copper
ligands
Ions
carbenes
interactions
Discrete Fourier transforms
ions
X rays
Geometry
rings
geometry
pyridine
x rays

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

これを引用

Theoretical study on the exchange interaction between metal ion and organic radical through pyridine, bipyridine and terpyridine ligands. / Zhang, Jingping; Suehiro, Madoka; Sakane, Akira; Karasawa, Satoru; Akita, Takeyuki; Koga, Noboru.

:: Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 巻 376, 01.12.2002, p. 431-436.

研究成果: ジャーナルへの寄稿Conference article

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AU - Zhang, Jingping

AU - Suehiro, Madoka

AU - Sakane, Akira

AU - Karasawa, Satoru

AU - Akita, Takeyuki

AU - Koga, Noboru

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N2 - Ab initio total energy calculations with the DFT framework based on the geometries obtained by X-ray data were carried out for five complexes composed by copper(II) ion and organic radicals (eg. aminoxyl and carbene) through pyridine, bipyridine and terpyridine rings. It was found that the copper(II) complex having radical substituted at 4-position of aromatic ligand favors ferromagnetic coupling between organic radical and paramagnetic copper(II) ion.

AB - Ab initio total energy calculations with the DFT framework based on the geometries obtained by X-ray data were carried out for five complexes composed by copper(II) ion and organic radicals (eg. aminoxyl and carbene) through pyridine, bipyridine and terpyridine rings. It was found that the copper(II) complex having radical substituted at 4-position of aromatic ligand favors ferromagnetic coupling between organic radical and paramagnetic copper(II) ion.

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